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PUBCHEM-ZINC00326624

 MMsINC code: MMs02655166
Type: Neutral
Formula: C12H18ClN3O2S
SMILES:   ClC(C(=O)N(CC(C)C)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C12H18ClN3O2S/c1-8(2)6-16(11(18)9(3)13)7-10(17)15-12-14-4-5-19-12/h4-5,8-9H,6-7H2,1-3H3,(H,14,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.814 g/mol  logS: -2.94816  SlogP: 2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112194  Sterimol/B1: 2.37463  Sterimol/B2: 2.50159  Sterimol/B3: 4.71027
  Sterimol/B4: 7.36493  Sterimol/L: 14.3643 
 
 Surface and Volume Properties
  Accessible surface: 527.158  Positive charged surface: 300.312  Negative charged surface: 226.846  Volume: 275.375
  Hydrophobic surface: 316.668  Hydrophilic surface: 210.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.