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CHEMDIV-ZINC06749465

 MMsINC code: MMs01012174
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CC(CC(C2)C)C)cc1C
InChI:   InChI=1/C18H22N4O2S/c1-11-4-12(2)8-20(7-11)17(23)9-22-18(24)15-6-16-14(5-13(3)25-16)21(15)10-19-22/h5-6,10-12H,4,7-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.56118  SlogP: 2.76292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583155  Sterimol/B1: 3.49945  Sterimol/B2: 3.55769  Sterimol/B3: 4.34019
  Sterimol/B4: 5.14422  Sterimol/L: 18.5021 
 
 Surface and Volume Properties
  Accessible surface: 608.802  Positive charged surface: 385.239  Negative charged surface: 223.563  Volume: 335.125
  Hydrophobic surface: 464.248  Hydrophilic surface: 144.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.