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MMsINC code: MMs00675476

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₃S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)ccc1C(=O)[O-]

InChI:

InChI=1/C19H19ClN2O3S/c1-19(2,3)12-6-4-11(5-7-12)16(23)22-18(26)21-13-8-9-14(17(24)25)15(20)10-13/h4-10H,1-3H3,(H,24,25)(H2,21,22,23,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0371 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -7.80208	SlogP: 3.1278	Reactive groups: 0

Topological Properties
Globularity: 0.0316633	Sterimol/B1: 2.00948	Sterimol/B2: 3.53226	Sterimol/B3: 5.14526
Sterimol/B4: 5.88303	Sterimol/L: 20.2137

Surface and Volume Properties
Accessible surface: 653.397	Positive charged surface: 300.45	Negative charged surface: 352.948	Volume: 357.5
Hydrophobic surface: 402.451	Hydrophilic surface: 250.946

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:

MMs00675475
CHEMBRIDGE-ZINC01159454