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MMsINC code: MMs02187770

Type: Ionized
Formula: C₁₆H₁₅ClN₃O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NN1c2c(CC1C)cccc2

InChI:

InChI=1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H3,18,19,21,22,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5186 kcal/mol

Physical Properties
Molecular Weight: 364.833 g/mol	logS: -4.62411	SlogP: 2.40757	Reactive groups: 0

Topological Properties
Globularity: 0.0811271	Sterimol/B1: 2.32965	Sterimol/B2: 2.79387	Sterimol/B3: 4.98737
Sterimol/B4: 7.81086	Sterimol/L: 15.7017

Surface and Volume Properties
Accessible surface: 573.979	Positive charged surface: 261.457	Negative charged surface: 312.522	Volume: 312.5
Hydrophobic surface: 420.611	Hydrophilic surface: 153.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02187769
MICROSOURCE-ZINC00643114