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NIH-ZINC04111507

 MMsINC code: MMs02532376
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NC(C)c1ccccc1)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C24H31N3O4S/c1-5-22(28)27-14-13-19-15-20(11-12-21(19)27)32(30,31)26-23(16(2)3)24(29)25-17(4)18-9-7-6-8-10-18/h6-12,15-17,23,26H,5,13-14H2,1-4H3,(H,25,29)/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.71039  SlogP: 3.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155797  Sterimol/B1: 2.9162  Sterimol/B2: 5.93184  Sterimol/B3: 6.06107
  Sterimol/B4: 8.07905  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 716.338  Positive charged surface: 447.251  Negative charged surface: 269.087  Volume: 440.125
  Hydrophobic surface: 536.303  Hydrophilic surface: 180.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.