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OTAVA-ZINC02888956

 MMsINC code: MMs02581138
Type: Ionized
Formula: C23H22N3O4S2-
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)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=58.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -6.42636  SlogP: 2.07661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733079  Sterimol/B1: 2.097  Sterimol/B2: 2.49914  Sterimol/B3: 6.70684
  Sterimol/B4: 10.2453  Sterimol/L: 17.844 
 
 Surface and Volume Properties
  Accessible surface: 746.832  Positive charged surface: 435.607  Negative charged surface: 311.225  Volume: 422.625
  Hydrophobic surface: 523.006  Hydrophilic surface: 223.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02581137
OTAVA-ZINC02888956