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CHEMBLOCK-ZINC04575070

 MMsINC code: MMs00557722
Type: Tautomer
Formula: C14H21N3S
SMILES:   S(CC(CCCC)CC)c1[nH]c2cccnc2n1
InChI:   InChI=1/C14H21N3S/c1-3-5-7-11(4-2)10-18-14-16-12-8-6-9-15-13(12)17-14/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,15,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -6.19827  SlogP: 4.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499645  Sterimol/B1: 2.87159  Sterimol/B2: 3.17875  Sterimol/B3: 4.10826
  Sterimol/B4: 5.00599  Sterimol/L: 17.8259 
 
 Surface and Volume Properties
  Accessible surface: 532.112  Positive charged surface: 366.895  Negative charged surface: 165.217  Volume: 271.125
  Hydrophobic surface: 383.763  Hydrophilic surface: 148.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00557721
CHEMBLOCK-ZINC04575070