MMsINC Database Search


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MMsINC code: MMs01053231

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)NCc1ccc(cc1)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C18H20N4OS/c1-3-15(17(23)20-11-13-8-6-12(2)7-9-13)24-18-21-14-5-4-10-19-16(14)22-18/h4-10,15H,3,11H2,1-2H3,(H,20,23)(H,19,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7976 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -6.35001	SlogP: 3.71982	Reactive groups: 0

Topological Properties
Globularity: 0.0667952	Sterimol/B1: 2.41243	Sterimol/B2: 2.48954	Sterimol/B3: 5.16903
Sterimol/B4: 10.751	Sterimol/L: 16.294

Surface and Volume Properties
Accessible surface: 617.493	Positive charged surface: 391.069	Negative charged surface: 226.424	Volume: 330.25
Hydrophobic surface: 474.327	Hydrophilic surface: 143.166

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.