MMsINC Database Search


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MMsINC code: MMs00797005

Type: Neutral
Formula: C₁₈H₂₃N₅O₃S

SMILES:

S=C(Nc1cc(OC)c(OC)c(OC)c1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H23N5O3S/c1-24-14-11-13(12-15(25-2)16(14)26-3)21-18(27)23-9-7-22(8-10-23)17-19-5-4-6-20-17/h4-6,11-12H,7-10H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.676 kcal/mol

Physical Properties
Molecular Weight: 389.48 g/mol	logS: -4.30211	SlogP: 2.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0406727	Sterimol/B1: 2.38438	Sterimol/B2: 3.42068	Sterimol/B3: 4.49117
Sterimol/B4: 9.42955	Sterimol/L: 19.6112

Surface and Volume Properties
Accessible surface: 652.241	Positive charged surface: 546.822	Negative charged surface: 105.419	Volume: 361.5
Hydrophobic surface: 546.915	Hydrophilic surface: 105.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.