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MMsINC code: MMs01448465

Type: Ionized
Formula: C₁₄H₁₅ClN₃O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NCc1n(C)c(cc1)C

InChI:

InChI=1/C14H16ClN3O3S/c1-9-3-5-11(18(9)2)8-17-14(19)10-4-6-12(15)13(7-10)22(16,20)21/h3-7H,8H2,1-2H3,(H3,16,17,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7812 kcal/mol

Physical Properties
Molecular Weight: 340.811 g/mol	logS: -3.08774	SlogP: 2.51412	Reactive groups: 0

Topological Properties
Globularity: 0.105378	Sterimol/B1: 2.87308	Sterimol/B2: 3.06259	Sterimol/B3: 4.84111
Sterimol/B4: 5.87348	Sterimol/L: 15.813

Surface and Volume Properties
Accessible surface: 543.83	Positive charged surface: 258.294	Negative charged surface: 285.535	Volume: 291.5
Hydrophobic surface: 383.333	Hydrophilic surface: 160.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01448464
ENAMINE-ZINC03447830