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COMGENEX-ZINC04908106

 MMsINC code: MMs01167022
Type: Neutral
Formula: C19H27N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NC(C)(C)C)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H27N5O2S/c1-11(2)14(20-17(26)22-19(4,5)6)15(25)21-18-24-23-16(27-18)13-9-7-12(3)8-10-13/h7-11,14H,1-6H3,(H2,20,22,26)(H,21,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=60.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -6.41093  SlogP: 3.57432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425843  Sterimol/B1: 3.53005  Sterimol/B2: 3.73568  Sterimol/B3: 3.8909
  Sterimol/B4: 6.84762  Sterimol/L: 21.3186 
 
 Surface and Volume Properties
  Accessible surface: 692.269  Positive charged surface: 420.015  Negative charged surface: 272.254  Volume: 377.75
  Hydrophobic surface: 485.775  Hydrophilic surface: 206.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.