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CHEMDIV-ZINC01746487

 MMsINC code: MMs00867600
Type: Neutral
Formula: C24H27N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NC1CCCCC1)N(C2=O)c1ccccc1
InChI:   InChI=1/C24H27N3O2S2/c28-20(25-16-9-3-1-4-10-16)15-30-24-26-22-21(18-13-7-8-14-19(18)31-22)23(29)27(24)17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=78.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.631 g/mol  logS: -7.65469  SlogP: 5.45684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375263  Sterimol/B1: 2.55291  Sterimol/B2: 3.61385  Sterimol/B3: 3.70404
  Sterimol/B4: 11.4295  Sterimol/L: 20.371 
 
 Surface and Volume Properties
  Accessible surface: 746.111  Positive charged surface: 505.371  Negative charged surface: 240.74  Volume: 423.625
  Hydrophobic surface: 657.208  Hydrophilic surface: 88.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.