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ENAMINE-ZINC03411036

 MMsINC code: MMs01425748
Type: Neutral
Formula: C15H19N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(CC)C2=O
InChI:   InChI=1/C15H19N3O2S2/c1-3-18-14(20)11-9-6-4-5-7-10(9)22-13(11)17-15(18)21-8(2)12(16)19/h8H,3-7H2,1-2H3,(H2,16,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -5.1201  SlogP: 2.69704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510962  Sterimol/B1: 2.47534  Sterimol/B2: 2.61703  Sterimol/B3: 3.83876
  Sterimol/B4: 8.14781  Sterimol/L: 15.7854 
 
 Surface and Volume Properties
  Accessible surface: 549.125  Positive charged surface: 361.956  Negative charged surface: 187.169  Volume: 300.25
  Hydrophobic surface: 360.178  Hydrophilic surface: 188.947
 
 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.