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ENAMINE-ZINC00122755

 MMsINC code: MMs01224532
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.744 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: 0.150863  Sterimol/B1: 2.68529  Sterimol/B2: 3.13031  Sterimol/B3: 3.2406
  Sterimol/B4: 4.6992  Sterimol/L: 10.9511 
 
 Surface and Volume Properties
  Accessible surface: 337.335  Positive charged surface: 225.085  Negative charged surface: 112.25  Volume: 152.25
  Hydrophobic surface: 195.376  Hydrophilic surface: 141.959
 
 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.