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CHEMDIV-ZINC05108388

 MMsINC code: MMs00989647
Type: Neutral
Formula: C16H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCC(CC2)C)cc1
InChI:   InChI=1/C16H18N4O2S/c1-11-2-5-18(6-3-11)15(21)9-20-16(22)13-8-14-12(4-7-23-14)19(13)10-17-20/h4,7-8,10-11H,2-3,5-6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.35947  SlogP: 2.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563316  Sterimol/B1: 3.38573  Sterimol/B2: 3.51218  Sterimol/B3: 3.79932
  Sterimol/B4: 4.9812  Sterimol/L: 18.2639 
 
 Surface and Volume Properties
  Accessible surface: 562.618  Positive charged surface: 346.518  Negative charged surface: 216.1  Volume: 303.5
  Hydrophobic surface: 429.31  Hydrophilic surface: 133.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.