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PUBCHEM-ZINC06504858

 MMsINC code: MMs03773928
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(C)c1ccccc1NC(=O)CN(Cc1nc(O)c2c(n1)cccc2)C
InChI:   InChI=1/C19H20N4O2S/c1-23(12-18(24)21-15-9-5-6-10-16(15)26-2)11-17-20-14-8-4-3-7-13(14)19(25)22-17/h3-10H,11-12H2,1-2H3,(H,21,24)(H,20,22,25)

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Potential Energy
Epot(MMFF94)=120.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.80483  SlogP: 3.3942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458732  Sterimol/B1: 2.60703  Sterimol/B2: 2.88443  Sterimol/B3: 4.85809
  Sterimol/B4: 6.36835  Sterimol/L: 19.2253 
 
 Surface and Volume Properties
  Accessible surface: 639.647  Positive charged surface: 395.501  Negative charged surface: 238.479  Volume: 345
  Hydrophobic surface: 480.63  Hydrophilic surface: 159.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03773929
PUBCHEM-ZINC06504858