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CHEMDIV-ZINC06739041

 MMsINC code: MMs01007425
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NC1CCCC(C)C1C)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-12-5-3-8-16(13(12)2)22-19(24)14-6-4-7-15(9-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h4,6-7,9,12-13,16-18H,3,5,8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13-,16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=84.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.47269  SlogP: 2.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547831  Sterimol/B1: 2.23921  Sterimol/B2: 3.82222  Sterimol/B3: 5.13956
  Sterimol/B4: 7.37967  Sterimol/L: 17.9109 
 
 Surface and Volume Properties
  Accessible surface: 666.61  Positive charged surface: 409.849  Negative charged surface: 256.761  Volume: 382.75
  Hydrophobic surface: 462.216  Hydrophilic surface: 204.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.