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IBS-ZINC04793627

 MMsINC code: MMs01893898
Type: Tautomer
Formula: C10H17N3S2
SMILES:   S=C1NC(=S)NC12CC(N(CC2C)C)C
InChI:   InChI=1/C10H17N3S2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/t6-,7+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.399 g/mol  logS: -3.58965  SlogP: 0.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254876  Sterimol/B1: 3.15883  Sterimol/B2: 3.33661  Sterimol/B3: 3.9268
  Sterimol/B4: 6.52977  Sterimol/L: 10.9143 
 
 Surface and Volume Properties
  Accessible surface: 415.049  Positive charged surface: 243.986  Negative charged surface: 171.063  Volume: 224.75
  Hydrophobic surface: 212.736  Hydrophilic surface: 202.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01893897
IBS-ZINC04793627