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ENAMINE-ZINC06842755

 MMsINC code: MMs01703422
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1c2c(nc1C(N(C(=O)CN1C(=O)C3(NC1=O)CCC(CC3)C)C)C)cccc2
InChI:   InChI=1/C21H26N4O3S/c1-13-8-10-21(11-9-13)19(27)25(20(28)23-21)12-17(26)24(3)14(2)18-22-15-6-4-5-7-16(15)29-18/h4-7,13-14H,8-12H2,1-3H3,(H,23,28)/t13-,14-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=66.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.69947  SlogP: 3.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653395  Sterimol/B1: 3.82091  Sterimol/B2: 3.83081  Sterimol/B3: 4.05689
  Sterimol/B4: 6.73002  Sterimol/L: 19.6958 
 
 Surface and Volume Properties
  Accessible surface: 676.09  Positive charged surface: 429.717  Negative charged surface: 246.373  Volume: 382.75
  Hydrophobic surface: 509.775  Hydrophilic surface: 166.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.