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CHEMDIV-ZINC05198593

 MMsINC code: MMs00995031
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCC(CC2)C)c1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C24H30N2O2S/c1-15-4-7-18(8-5-15)22(27)25-23-21(19-9-6-17(3)14-20(19)29-23)24(28)26-12-10-16(2)11-13-26/h4-5,7-8,16-17H,6,9-14H2,1-3H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.70734  SlogP: 5.30566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766663  Sterimol/B1: 3.52411  Sterimol/B2: 4.08341  Sterimol/B3: 4.27646
  Sterimol/B4: 8.81556  Sterimol/L: 18.2807 
 
 Surface and Volume Properties
  Accessible surface: 682.489  Positive charged surface: 454.401  Negative charged surface: 228.088  Volume: 409
  Hydrophobic surface: 586.862  Hydrophilic surface: 95.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.