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ACROSORGANICS-ZINC03871701

 MMsINC code: MMs00016175
Type: Ionized
Formula: C16H17N2O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -3.74006  SlogP: -0.47393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125986  Sterimol/B1: 2.57199  Sterimol/B2: 3.19375  Sterimol/B3: 4.94863
  Sterimol/B4: 6.99084  Sterimol/L: 14.3066 
 
 Surface and Volume Properties
  Accessible surface: 555.677  Positive charged surface: 272.233  Negative charged surface: 255.28  Volume: 302.125
  Hydrophobic surface: 343.597  Hydrophilic surface: 212.08
 
 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:


MMs00016174
ACROSORGANICS-ZINC03871701