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ASINEX-ZINC00879739

 MMsINC code: MMs00205339
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1)NC
InChI:   InChI=1/C18H23N3O3S/c1-19-18(25)21(11-15-4-3-7-24-15)10-13-8-12-5-6-14(23-2)9-16(12)20-17(13)22/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,25)(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.33156  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176582  Sterimol/B1: 2.72145  Sterimol/B2: 3.02804  Sterimol/B3: 6.33667
  Sterimol/B4: 8.10048  Sterimol/L: 14.9243 
 
 Surface and Volume Properties
  Accessible surface: 593.677  Positive charged surface: 441.819  Negative charged surface: 151.858  Volume: 340.25
  Hydrophobic surface: 475.301  Hydrophilic surface: 118.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.