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OTAVA-ZINC02888957

 MMsINC code: MMs02581139
Type: Neutral
Formula: C23H23N3O4S2
SMILES:   s1c2CCCc2c2c1N=C(SCC(=O)NC(Cc1ccccc1)C(O)=O)N(CC=C)C2=O
InChI:   InChI=1/C23H23N3O4S2/c1-2-11-26-21(28)19-15-9-6-10-17(15)32-20(19)25-23(26)31-13-18(27)24-16(22(29)30)12-14-7-4-3-5-8-14/h2-5,7-8,16H,1,6,9-13H2,(H,24,27)(H,29,30)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=83.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.586 g/mol  logS: -6.16591  SlogP: 3.41131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082568  Sterimol/B1: 2.34  Sterimol/B2: 3.82373  Sterimol/B3: 5.21716
  Sterimol/B4: 10.4066  Sterimol/L: 18.3468 
 
 Surface and Volume Properties
  Accessible surface: 750.442  Positive charged surface: 452.866  Negative charged surface: 297.576  Volume: 422.625
  Hydrophobic surface: 526.068  Hydrophilic surface: 224.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02581140
OTAVA-ZINC02888957