MMsINC Database Search


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MMsINC code: MMs02150490

Type: Neutral
Formula: C₁₄H₁₄ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nn(C)c(NS(=O)(=O)c2ncn(c2)C)c1

InChI:

InChI=1/C14H14ClN5O2S/c1-19-8-14(16-9-19)23(21,22)18-13-7-12(17-20(13)2)10-3-5-11(15)6-4-10/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7027 kcal/mol

Physical Properties
Molecular Weight: 351.818 g/mol	logS: -3.62699	SlogP: 2.9932	Reactive groups: 0

Topological Properties
Globularity: 0.0986861	Sterimol/B1: 2.54288	Sterimol/B2: 3.36541	Sterimol/B3: 5.27182
Sterimol/B4: 8.69466	Sterimol/L: 14.8468

Surface and Volume Properties
Accessible surface: 563.802	Positive charged surface: 330.444	Negative charged surface: 233.358	Volume: 298.125
Hydrophobic surface: 443.79	Hydrophilic surface: 120.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.