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IBS-ZINC02123188

 MMsINC code: MMs01790687
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S1C2N(C(C(=O)NC3CCCCC3)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C21H28N2O4S/c1-21(2)17(18(24)22-12-8-6-5-7-9-12)23-19(25)15-13(20(23)28-21)10-11-14(26-3)16(15)27-4/h10-12,17,20H,5-9H2,1-4H3,(H,22,24)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.96776  SlogP: 3.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050149  Sterimol/B1: 2.31035  Sterimol/B2: 2.93561  Sterimol/B3: 4.11274
  Sterimol/B4: 9.71637  Sterimol/L: 18.1018 
 
 Surface and Volume Properties
  Accessible surface: 653.22  Positive charged surface: 484.916  Negative charged surface: 168.304  Volume: 383.375
  Hydrophobic surface: 534.893  Hydrophilic surface: 118.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.