MMsINC Database Search


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MMsINC code: MMs01391567

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S₂

SMILES:

s1c2CCCc2c2c1ncnc2SCC(=O)c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C19H15N3O3S2/c23-13(10-4-5-14-12(6-10)22-16(24)7-25-14)8-26-18-17-11-2-1-3-15(11)27-19(17)21-9-20-18/h4-6,9H,1-3,7-8H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.731 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -6.95948	SlogP: 3.48584	Reactive groups: 0

Topological Properties
Globularity: 0.00984014	Sterimol/B1: 2.44254	Sterimol/B2: 3.1597	Sterimol/B3: 4.72615
Sterimol/B4: 5.91817	Sterimol/L: 19.1806

Surface and Volume Properties
Accessible surface: 618.203	Positive charged surface: 386.735	Negative charged surface: 225.908	Volume: 339.5
Hydrophobic surface: 412.588	Hydrophilic surface: 205.615

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.