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PUBCHEM-ZINC04408570

 MMsINC code: MMs03119780
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC=C)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H26N4O2S/c1-2-4-23(12-16(24)21-17-20-3-5-26-17)18(25)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-3,5,13-15H,1,4,6-12H2,(H,22,25)(H,20,21,24)/t13-,14+,15-,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -4.28885  SlogP: 3.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100421  Sterimol/B1: 2.38679  Sterimol/B2: 3.17749  Sterimol/B3: 4.54942
  Sterimol/B4: 9.28997  Sterimol/L: 16.9427 
 
 Surface and Volume Properties
  Accessible surface: 620.311  Positive charged surface: 437.315  Negative charged surface: 182.996  Volume: 353.625
  Hydrophobic surface: 486.657  Hydrophilic surface: 133.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.