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ENAMINE-ZINC03430834

 MMsINC code: MMs01437446
Type: Neutral
Formula: C19H23N3O2S2
SMILES:   s1cc(nc1SC(C(=O)NC(=O)NC1CCCCC1)C)-c1ccccc1
InChI:   InChI=1/C19H23N3O2S2/c1-13(17(23)22-18(24)20-15-10-6-3-7-11-15)26-19-21-16(12-25-19)14-8-4-2-5-9-14/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H2,20,22,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -6.47228  SlogP: 4.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246265  Sterimol/B1: 2.34012  Sterimol/B2: 2.99855  Sterimol/B3: 5.22983
  Sterimol/B4: 5.45988  Sterimol/L: 22.968 
 
 Surface and Volume Properties
  Accessible surface: 663.611  Positive charged surface: 393.934  Negative charged surface: 269.677  Volume: 364.625
  Hydrophobic surface: 509.893  Hydrophilic surface: 153.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.