MMsINC Database Search


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MMsINC code: MMs00421987

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(c1ccccc1NC(=O)CC1NCCNC1=O)c1ccccc1

InChI:

InChI=1/C18H19N3O2S/c22-17(12-15-18(23)20-11-10-19-15)21-14-8-4-5-9-16(14)24-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6007 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.4025	SlogP: 2.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0703129	Sterimol/B1: 2.36476	Sterimol/B2: 3.52967	Sterimol/B3: 4.47358
Sterimol/B4: 7.23951	Sterimol/L: 18.0441

Surface and Volume Properties
Accessible surface: 597.801	Positive charged surface: 386.946	Negative charged surface: 210.855	Volume: 321.5
Hydrophobic surface: 457.332	Hydrophilic surface: 140.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.