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PUBCHEM-ZINC04480480

 MMsINC code: MMs03125216
Type: Neutral
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-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0221 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: 0.31809  Sterimol/B1: 2.97001  Sterimol/B2: 3.30027  Sterimol/B3: 5.56877
  Sterimol/B4: 6.13412  Sterimol/L: 11.1912 
 
 Surface and Volume Properties
  Accessible surface: 423.635  Positive charged surface: 251.036  Negative charged surface: 172.599  Volume: 226.625
  Hydrophobic surface: 210.61  Hydrophilic surface: 213.025
 
 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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Ions/Tautomers related molecules


MMs03125217
PUBCHEM-ZINC04480480