MMsINC Database Search


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MMsINC code: MMs00266594

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₃S

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1SCCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C15H15ClN4O3S/c1-19-12-11(13(22)18-14(19)23)20(15(17-12)24-7-6-21)8-9-2-4-10(16)5-3-9/h2-5,21H,6-8H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.267349 kcal/mol

Physical Properties
Molecular Weight: 366.829 g/mol	logS: -4.71711	SlogP: 2.2352	Reactive groups: 0

Topological Properties
Globularity: 0.130742	Sterimol/B1: 3.10501	Sterimol/B2: 3.46914	Sterimol/B3: 4.8409
Sterimol/B4: 9.69729	Sterimol/L: 13.9534

Surface and Volume Properties
Accessible surface: 575.053	Positive charged surface: 350.236	Negative charged surface: 224.817	Volume: 310.375
Hydrophobic surface: 365.266	Hydrophilic surface: 209.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.