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NCID-ZINC04887144

 MMsINC code: MMs02412518
Type: Ionized
Formula: C21H19N2O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C21H20N2O4S/c1-21(2)16(20(26)27)23-18(25)15(19(23)28-21)22-17(24)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/p-1/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -6.10497  SlogP: 1.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158366  Sterimol/B1: 2.76309  Sterimol/B2: 4.24209  Sterimol/B3: 5.6942
  Sterimol/B4: 7.89341  Sterimol/L: 14.2512 
 
 Surface and Volume Properties
  Accessible surface: 608.413  Positive charged surface: 295.102  Negative charged surface: 276.201  Volume: 362.25
  Hydrophobic surface: 422.756  Hydrophilic surface: 185.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02412517
NCID-ZINC04887144