MMsINC Database Search


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MMsINC code: MMs00167870

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2ccncc2)ccc1

InChI:

InChI=1/C18H18ClN5OS/c1-2-10-24-17(13-6-8-20-9-7-13)22-23-18(24)26-12-16(25)21-15-5-3-4-14(19)11-15/h3-9,11H,2,10,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7359 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.18775	SlogP: 4.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0120333	Sterimol/B1: 2.17109	Sterimol/B2: 2.69763	Sterimol/B3: 2.88135
Sterimol/B4: 8.36958	Sterimol/L: 20.3746

Surface and Volume Properties
Accessible surface: 650.175	Positive charged surface: 372.551	Negative charged surface: 277.624	Volume: 351
Hydrophobic surface: 502.782	Hydrophilic surface: 147.393

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.