MMsINC Database Search


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MMsINC code: MMs00246477

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2cccnc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9701 kcal/mol

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

Topological Properties
Globularity: 0.0118309	Sterimol/B1: 2.17316	Sterimol/B2: 2.70371	Sterimol/B3: 2.87465
Sterimol/B4: 8.3754	Sterimol/L: 21.0562

Surface and Volume Properties
Accessible surface: 649.663	Positive charged surface: 372.509	Negative charged surface: 277.154	Volume: 349.375
Hydrophobic surface: 500.206	Hydrophilic surface: 149.457

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.