MMsINC Database Search


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MMsINC code: MMs01051884

Type: Neutral
Formula: C₁₈H₂₁N₅O₂S

SMILES:

S1c2nc(cn2N=C1N1CCC(CC1)C(=O)NC)-c1ccc(OC)cc1

InChI:

InChI=1/C18H21N5O2S/c1-19-16(24)13-7-9-22(10-8-13)18-21-23-11-15(20-17(23)26-18)12-3-5-14(25-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3386 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -4.3156	SlogP: 2.2415	Reactive groups: 0

Topological Properties
Globularity: 0.0228282	Sterimol/B1: 2.36732	Sterimol/B2: 2.47794	Sterimol/B3: 4.94919
Sterimol/B4: 6.24844	Sterimol/L: 22.2428

Surface and Volume Properties
Accessible surface: 648.459	Positive charged surface: 454.972	Negative charged surface: 193.487	Volume: 346
Hydrophobic surface: 503.497	Hydrophilic surface: 144.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.