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MMsINC code: MMs01377091

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ncccc2)cc1C(O)=O

InChI:

InChI=1/C16H16ClN3O4S/c17-14-5-4-12(11-13(14)16(21)22)25(23,24)20-9-7-19(8-10-20)15-3-1-2-6-18-15/h1-6,11H,7-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.098 kcal/mol

Physical Properties
Molecular Weight: 381.84 g/mol	logS: -2.92584	SlogP: 1.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0523228	Sterimol/B1: 2.70944	Sterimol/B2: 3.83052	Sterimol/B3: 5.11505
Sterimol/B4: 5.50801	Sterimol/L: 17.8163

Surface and Volume Properties
Accessible surface: 575.099	Positive charged surface: 336.843	Negative charged surface: 238.256	Volume: 318.5
Hydrophobic surface: 413.992	Hydrophilic surface: 161.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01377092
ENAMINE-ZINC03331627