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ENAMINE-ZINC03411359

 MMsINC code: MMs01425988
Type: Neutral
Formula: C7H12N2S
SMILES:   s1ccnc1N(CC)CC
InChI:   InChI=1/C7H12N2S/c1-3-9(4-2)7-8-5-6-10-7/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.80759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.43808  SlogP: 1.9893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142573  Sterimol/B1: 2.25749  Sterimol/B2: 2.47331  Sterimol/B3: 3.3683
  Sterimol/B4: 6.73053  Sterimol/L: 9.51255 
 
 Surface and Volume Properties
  Accessible surface: 346.762  Positive charged surface: 239.934  Negative charged surface: 106.828  Volume: 159.875
  Hydrophobic surface: 278.1  Hydrophilic surface: 68.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.