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IBS-ZINC04073800

 MMsINC code: MMs01878479
Type: Neutral
Formula: C19H25N3OS
SMILES:   S=C(NC1C2CC(C1)CC2)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C19H25N3OS/c23-18-3-1-2-17-15-7-13(10-22(17)18)9-21(11-15)19(24)20-16-8-12-4-5-14(16)6-12/h1-3,12-16H,4-11H2,(H,20,24)/t12-,13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=84.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.14766  SlogP: 2.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17608  Sterimol/B1: 2.5393  Sterimol/B2: 4.25586  Sterimol/B3: 4.75157
  Sterimol/B4: 7.66415  Sterimol/L: 13.7285 
 
 Surface and Volume Properties
  Accessible surface: 542.901  Positive charged surface: 381.318  Negative charged surface: 161.583  Volume: 331.25
  Hydrophobic surface: 472.593  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.