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CHEMBRIDGE-ZINC00936988

 MMsINC code: MMs00645794
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(C)c1C(=O)N
InChI:   InChI=1/C18H18N4O4S/c1-3-26-12-6-4-11(5-7-12)21-13(23)8-22-9-20-17-14(18(22)25)10(2)15(27-17)16(19)24/h4-7,9H,3,8H2,1-2H3,(H2,19,24)(H,21,23)

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Potential Energy
Epot(MMFF94)=72.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.88628  SlogP: 2.30842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438744  Sterimol/B1: 2.13188  Sterimol/B2: 3.67619  Sterimol/B3: 4.40595
  Sterimol/B4: 6.92628  Sterimol/L: 20.6384 
 
 Surface and Volume Properties
  Accessible surface: 639.807  Positive charged surface: 394.877  Negative charged surface: 244.93  Volume: 340.75
  Hydrophobic surface: 407.821  Hydrophilic surface: 231.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.