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NCID-ZINC01680643

 MMsINC code: MMs02314780
Type: Neutral
Formula: C11H12N2S3
SMILES:   S1C(=S)NN=C1SCC(C)c1ccccc1
InChI:   InChI=1/C11H12N2S3/c1-8(9-5-3-2-4-6-9)7-15-11-13-12-10(14)16-11/h2-6,8H,7H2,1H3,(H,12,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.429 g/mol  logS: -5.09045  SlogP: 3.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09626  Sterimol/B1: 2.19569  Sterimol/B2: 2.49607  Sterimol/B3: 4.45986
  Sterimol/B4: 5.97038  Sterimol/L: 15.813 
 
 Surface and Volume Properties
  Accessible surface: 485.72  Positive charged surface: 214.68  Negative charged surface: 271.039  Volume: 243.25
  Hydrophobic surface: 250.03  Hydrophilic surface: 235.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.