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ENAMINE-ZINC00122749

 MMsINC code: MMs01224531
Type: Neutral
Formula: C7H12N2S
SMILES:   S=C1NC2C(N1)CCCC2
InChI:   InChI=1/C7H12N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.92573  SlogP: 0.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290005  Sterimol/B1: 3.04396  Sterimol/B2: 3.29275  Sterimol/B3: 3.85158
  Sterimol/B4: 4.56988  Sterimol/L: 10.2493 
 
 Surface and Volume Properties
  Accessible surface: 335.607  Positive charged surface: 224.817  Negative charged surface: 110.79  Volume: 151.125
  Hydrophobic surface: 203.424  Hydrophilic surface: 132.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.