MMsINC Database Search


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MMsINC code: MMs01965244

Type: Neutral
Formula: C₁₇H₁₈N₄O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C(=O)NCc1ccncc1

InChI:

InChI=1/C17H18N4O3S/c18-14(22)13-11-3-1-2-4-12(11)25-17(13)21-16(24)15(23)20-9-10-5-7-19-8-6-10/h5-8H,1-4,9H2,(H2,18,22)(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4937 kcal/mol

Physical Properties
Molecular Weight: 358.422 g/mol	logS: -3.57524	SlogP: 1.64204	Reactive groups: 0

Topological Properties
Globularity: 0.0383977	Sterimol/B1: 2.46376	Sterimol/B2: 4.13189	Sterimol/B3: 4.87437
Sterimol/B4: 5.91753	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 608.038	Positive charged surface: 420.5	Negative charged surface: 187.538	Volume: 321.375
Hydrophobic surface: 404.925	Hydrophilic surface: 203.113

Pharmacophoric Properties
Hydrogen bond donors: 3	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.