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NCID-ZINC01608073

 MMsINC code: MMs02259633
Type: Ionized
Formula: C14H24N7O3S-
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)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-34.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.458 g/mol  logS: -3.17125  SlogP: -1.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236128  Sterimol/B1: 3.53035  Sterimol/B2: 4.3151  Sterimol/B3: 6.4445
  Sterimol/B4: 7.39663  Sterimol/L: 14.2691 
 
 Surface and Volume Properties
  Accessible surface: 623.065  Positive charged surface: 486.668  Negative charged surface: 136.396  Volume: 349.125
  Hydrophobic surface: 447.964  Hydrophilic surface: 175.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs02259632
NCID-ZINC01608073