MMsINC Database Search


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MMsINC code: MMs01520876

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

s1c2CCCCc2c2c1ncnc2OCC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C19H18N4O3S/c20-17(25)11-5-7-12(8-6-11)23-15(24)9-26-18-16-13-3-1-2-4-14(13)27-19(16)22-10-21-18/h5-8,10H,1-4,9H2,(H2,20,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0213 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -6.25167	SlogP: 2.68644	Reactive groups: 0

Topological Properties
Globularity: 0.0197859	Sterimol/B1: 2.15359	Sterimol/B2: 3.8489	Sterimol/B3: 4.24406
Sterimol/B4: 7.66715	Sterimol/L: 18.5203

Surface and Volume Properties
Accessible surface: 626.621	Positive charged surface: 411.568	Negative charged surface: 209.486	Volume: 339.625
Hydrophobic surface: 409.468	Hydrophilic surface: 217.153

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.