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PUBCHEM-ZINC00398317

 MMsINC code: MMs02674655
Type: Neutral
Formula: C12H18N4O2S
SMILES:   S1C(CCO)(C)C(N(c2cnc(nc2N)C)C1=O)C
InChI:   InChI=1/C12H18N4O2S/c1-7-12(3,4-5-17)19-11(18)16(7)9-6-14-8(2)15-10(9)13/h6-7,17H,4-5H2,1-3H3,(H2,13,14,15)/t7-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -2.2586  SlogP: 1.57002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872191  Sterimol/B1: 3.02512  Sterimol/B2: 4.21531  Sterimol/B3: 4.22922
  Sterimol/B4: 5.04915  Sterimol/L: 15.2095 
 
 Surface and Volume Properties
  Accessible surface: 481.442  Positive charged surface: 311.756  Negative charged surface: 169.687  Volume: 257.25
  Hydrophobic surface: 248.177  Hydrophilic surface: 233.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.