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NIH-ZINC04144207

 MMsINC code: MMs02532788
Type: Neutral
Formula: C23H28N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)CC(C)C)c1cc2c(cc1)c
ccc2
InChI:   InChI=1/C23H28N4O5S/c1-16(2)13-20-22(29)27(23(30)24-20)15-21(28)25-9-11-26(12-10-25)33(31,32)19-8-7-17-5-3-4-6-18(17)14-19/h3-8,14,16,20H,9-13,15H2,1-2H3,(H,24,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -5.39511  SlogP: 1.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537612  Sterimol/B1: 2.78232  Sterimol/B2: 4.20644  Sterimol/B3: 5.59445
  Sterimol/B4: 5.69055  Sterimol/L: 22.0343 
 
 Surface and Volume Properties
  Accessible surface: 742.994  Positive charged surface: 448.988  Negative charged surface: 283.775  Volume: 429.125
  Hydrophobic surface: 521.283  Hydrophilic surface: 221.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.