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NANOSIN-ZINC04256644

 MMsINC code: MMs02204872
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1NC(=O)c1ccc(cc1)C1CCC(CC1)CCC
InChI:   InChI=1/C23H25N3O3S/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(27)25-23-24-20-13-12-19(26(28)29)14-21(20)30-23/h8-16H,2-7H2,1H3,(H,24,25,27)/t15-,16-

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Potential Energy
Epot(MMFF94)=90.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -9.92559  SlogP: 6.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188237  Sterimol/B1: 2.92198  Sterimol/B2: 3.10349  Sterimol/B3: 4.49164
  Sterimol/B4: 5.61218  Sterimol/L: 24.8613 
 
 Surface and Volume Properties
  Accessible surface: 707.099  Positive charged surface: 400.126  Negative charged surface: 306.972  Volume: 399.25
  Hydrophobic surface: 532.598  Hydrophilic surface: 174.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.