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PUBCHEM-ZINC00042070

 MMsINC code: MMs02629028
Type: Neutral
Formula: C15H18N4O2S
SMILES:   s1c(nnc1N/C(/O)=C/C(=O)NCc1ccccc1)CCC
InChI:   InChI=1/C15H18N4O2S/c1-2-6-14-18-19-15(22-14)17-13(21)9-12(20)16-10-11-7-4-3-5-8-11/h3-5,7-9,21H,2,6,10H2,1H3,(H,16,20)(H,17,19)/b13-9-

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Potential Energy
Epot(MMFF94)=21.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -4.00516  SlogP: 2.88467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272554  Sterimol/B1: 3.19763  Sterimol/B2: 3.38457  Sterimol/B3: 4.08445
  Sterimol/B4: 4.16657  Sterimol/L: 21.1749 
 
 Surface and Volume Properties
  Accessible surface: 598.94  Positive charged surface: 364.223  Negative charged surface: 234.717  Volume: 296.375
  Hydrophobic surface: 437.241  Hydrophilic surface: 161.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02629030
PUBCHEM-ZINC00042070


MMs02629032
PUBCHEM-ZINC00042070


MMs02629029
PUBCHEM-ZINC00042070


MMs02629031
PUBCHEM-ZINC00042070