MMsINC Database Search


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MMsINC code: MMs00406142

Type: Neutral
Formula: C₁₆H₂₁ClN₄O₄S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCCCn2ccnc2)c(OC)cc1

InChI:

InChI=1/C16H21ClN4O4S/c1-25-15-5-4-13(17)10-14(15)21(26(2,23)24)11-16(22)19-6-3-8-20-9-7-18-12-20/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1058 kcal/mol

Physical Properties
Molecular Weight: 400.887 g/mol	logS: -2.75002	SlogP: 1.784	Reactive groups: 0

Topological Properties
Globularity: 0.0966995	Sterimol/B1: 2.20216	Sterimol/B2: 2.35135	Sterimol/B3: 7.38502
Sterimol/B4: 8.27343	Sterimol/L: 17.7404

Surface and Volume Properties
Accessible surface: 656.534	Positive charged surface: 429.778	Negative charged surface: 226.756	Volume: 350.875
Hydrophobic surface: 534.29	Hydrophilic surface: 122.244

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