MMsINC Database Search


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MMsINC code: MMs01255367

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NC=1SCCN=1

InChI:

InChI=1/C14H16ClN3O3S2/c15-11-4-3-10(13(19)17-14-16-5-8-22-14)9-12(11)23(20,21)18-6-1-2-7-18/h3-4,9H,1-2,5-8H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1842 kcal/mol

Physical Properties
Molecular Weight: 373.885 g/mol	logS: -4.41	SlogP: 1.9571	Reactive groups: 0

Topological Properties
Globularity: 0.0598714	Sterimol/B1: 3.00665	Sterimol/B2: 3.29482	Sterimol/B3: 4.65011
Sterimol/B4: 5.98198	Sterimol/L: 17.0404

Surface and Volume Properties
Accessible surface: 562.473	Positive charged surface: 337.799	Negative charged surface: 224.674	Volume: 307
Hydrophobic surface: 402.407	Hydrophilic surface: 160.066

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.