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CHEMDIV-ZINC06736792

 MMsINC code: MMs01004868
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCCCCC3)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/c1-14(2)12-18(20(24)23-10-6-4-5-7-11-23)22-28(25,26)16-8-9-17-19(13-16)27-15(3)21-17/h8-9,13-14,18,22H,4-7,10-12H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=70.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.48218  SlogP: 3.70032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232275  Sterimol/B1: 2.21089  Sterimol/B2: 3.67599  Sterimol/B3: 6.46178
  Sterimol/B4: 9.03919  Sterimol/L: 15.0598 
 
 Surface and Volume Properties
  Accessible surface: 638.897  Positive charged surface: 396.03  Negative charged surface: 242.866  Volume: 390.625
  Hydrophobic surface: 500.576  Hydrophilic surface: 138.321
 
 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.