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CHEMDIV-ZINC06736798

 MMsINC code: MMs01004874
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCC(CC3)C)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/c1-13(2)11-18(20(24)23-9-7-14(3)8-10-23)22-28(25,26)16-5-6-17-19(12-16)27-15(4)21-17/h5-6,12-14,18,22H,7-11H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=62.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.79563  SlogP: 3.55622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19441  Sterimol/B1: 2.13427  Sterimol/B2: 3.99045  Sterimol/B3: 6.26112
  Sterimol/B4: 9.84943  Sterimol/L: 14.8016 
 
 Surface and Volume Properties
  Accessible surface: 648.544  Positive charged surface: 405.154  Negative charged surface: 243.39  Volume: 392.375
  Hydrophobic surface: 490.151  Hydrophilic surface: 158.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.