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CHEMDIV-ZINC03650598

 MMsINC code: MMs00914031
Type: Neutral
Formula: C23H34N4O4S2
SMILES:   s1c2N=CN(CC(=O)NC3CCCC(C)C3C)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)c
1C
InChI:   InChI=1/C23H34N4O4S2/c1-14-8-10-27(11-9-14)33(30,31)21-17(4)32-22-20(21)23(29)26(13-24-22)12-19(28)25-18-7-5-6-15(2)16(18)3/h13-16,18H,5-12H2,1-4H3,(H,25,28)/t15-,16+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=67.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.681 g/mol  logS: -5.80377  SlogP: 3.53362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734201  Sterimol/B1: 3.05469  Sterimol/B2: 3.44647  Sterimol/B3: 5.76357
  Sterimol/B4: 9.08101  Sterimol/L: 19.7774 
 
 Surface and Volume Properties
  Accessible surface: 754.799  Positive charged surface: 510.712  Negative charged surface: 244.087  Volume: 453.5
  Hydrophobic surface: 571.279  Hydrophilic surface: 183.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.