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MMsINC code: MMs00675833

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₃S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(C)c(cc2)C)cc1C(=O)[O-]

InChI:

InChI=1/C17H15ClN2O3S/c1-9-3-4-11(7-10(9)2)15(21)20-17(24)19-12-5-6-14(18)13(8-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4694 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -6.73034	SlogP: 2.44714	Reactive groups: 0

Topological Properties
Globularity: 0.037444	Sterimol/B1: 2.72142	Sterimol/B2: 2.96176	Sterimol/B3: 5.1524
Sterimol/B4: 5.78035	Sterimol/L: 18.2121

Surface and Volume Properties
Accessible surface: 604.521	Positive charged surface: 255.892	Negative charged surface: 348.629	Volume: 317.5
Hydrophobic surface: 403.479	Hydrophilic surface: 201.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00675832
CHEMBRIDGE-ZINC01160267