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NCID-ZINC01608073

 MMsINC code: MMs02259632
Type: Neutral
Formula: C14H25N7O3S
SMILES:   S(CC(NC(=O)C)C(O)=O)CN(C)c1nc(nc(n1)N(C)C)N(C)C
InChI:   InChI=1/C14H25N7O3S/c1-9(22)15-10(11(23)24)7-25-8-21(6)14-17-12(19(2)3)16-13(18-14)20(4)5/h10H,7-8H2,1-6H3,(H,15,22)(H,23,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-27.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.466 g/mol  logS: -2.9108  SlogP: -0.2802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292605  Sterimol/B1: 2.40031  Sterimol/B2: 2.92119  Sterimol/B3: 7.42271
  Sterimol/B4: 7.92295  Sterimol/L: 14.5063 
 
 Surface and Volume Properties
  Accessible surface: 620.644  Positive charged surface: 500.848  Negative charged surface: 119.796  Volume: 349.625
  Hydrophobic surface: 439.199  Hydrophilic surface: 181.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02259633
NCID-ZINC01608073