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ASINEX-ZINC01368003

 MMsINC code: MMs00249753
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)Nc1cc(ccc1OC)C)NC2=O
InChI:   InChI=1/C20H21N3O3S2/c1-11-7-8-14(26-2)13(9-11)21-16(24)10-27-20-22-18(25)17-12-5-3-4-6-15(12)28-19(17)23-20/h7-9H,3-6,10H2,1-2H3,(H,21,24)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=64.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.81384  SlogP: 4.04666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147541  Sterimol/B1: 2.03508  Sterimol/B2: 2.53755  Sterimol/B3: 3.60916
  Sterimol/B4: 8.60453  Sterimol/L: 20.2918 
 
 Surface and Volume Properties
  Accessible surface: 681.201  Positive charged surface: 454.614  Negative charged surface: 226.587  Volume: 370.25
  Hydrophobic surface: 526.915  Hydrophilic surface: 154.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.