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IBS-ZINC02109035

 MMsINC code: MMs01787100
Type: Neutral
Formula: C19H23N3OS
SMILES:   S=C(NC1C2CC(C1)C=C2)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C19H23N3OS/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/h1-5,12-16H,6-11H2,(H,20,24)/t12-,13+,14+,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=95.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -3.29679  SlogP: 2.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200797  Sterimol/B1: 2.40449  Sterimol/B2: 4.61087  Sterimol/B3: 4.67106
  Sterimol/B4: 7.83525  Sterimol/L: 13.1635 
 
 Surface and Volume Properties
  Accessible surface: 527.29  Positive charged surface: 364.322  Negative charged surface: 162.968  Volume: 326.125
  Hydrophobic surface: 418.096  Hydrophilic surface: 109.194
 
 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.