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CHEMDIV-ZINC06876808

 MMsINC code: MMs01051900
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S1c2nc(cn2N=C1N1CC(CCC1)C(=O)NC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H21N5O2S/c1-19-16(24)13-4-3-9-22(10-13)18-21-23-11-15(20-17(23)26-18)12-5-7-14(25-2)8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,19,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -4.3156  SlogP: 2.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128313  Sterimol/B1: 2.53575  Sterimol/B2: 2.84642  Sterimol/B3: 3.28167
  Sterimol/B4: 7.92526  Sterimol/L: 21.1784 
 
 Surface and Volume Properties
  Accessible surface: 640.041  Positive charged surface: 451.595  Negative charged surface: 188.446  Volume: 345.375
  Hydrophobic surface: 503.006  Hydrophilic surface: 137.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.