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PUBCHEM-ZINC04221724

 MMsINC code: MMs03102589
Type: Neutral
Formula: C18H23N7O4S2
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2snnc2C)CC1C(=O)NCCC(=O)N
InChI:   InChI=1/C18H23N7O4S2/c1-9-15(31-24-23-9)17(28)22-11-4-6-25(18(29)12-8-30-10(2)21-12)13(7-11)16(27)20-5-3-14(19)26/h8,11,13H,3-7H2,1-2H3,(H2,19,26)(H,20,27)(H,22,28)/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=116.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.559 g/mol  logS: -2.42634  SlogP: 0.00624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861583  Sterimol/B1: 2.82785  Sterimol/B2: 4.10017  Sterimol/B3: 4.5498
  Sterimol/B4: 11.8037  Sterimol/L: 17.9902 
 
 Surface and Volume Properties
  Accessible surface: 717.003  Positive charged surface: 454.24  Negative charged surface: 262.763  Volume: 396.75
  Hydrophobic surface: 484.002  Hydrophilic surface: 233.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.