MMsINC Database Search


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MMsINC code: MMs00209590

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2cc(OCC)ccc2cc1C#N

InChI:

InChI=1/C17H14N4O2S2/c1-2-23-13-4-3-11-7-12(9-18)16(20-14(11)8-13)25-10-15(22)21-17-19-5-6-24-17/h3-8H,2,10H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3575 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -5.5024	SlogP: 3.69248	Reactive groups: 0

Topological Properties
Globularity: 0.00525519	Sterimol/B1: 1.99003	Sterimol/B2: 2.37513	Sterimol/B3: 2.37656
Sterimol/B4: 10.7761	Sterimol/L: 19.5388

Surface and Volume Properties
Accessible surface: 631.736	Positive charged surface: 361.134	Negative charged surface: 265.067	Volume: 326.375
Hydrophobic surface: 405.582	Hydrophilic surface: 226.154

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.