MMsINC Database Search


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MMsINC code: MMs02060975

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S

SMILES:

S(CC(=O)NCc1ccc(cc1)C)c1nc2c(n1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H21N5O3S/c1-11-5-7-12(8-6-11)9-19-13(24)10-27-17-20-14-15(21(17)2)22(3)18(26)23(4)16(14)25/h5-8H,9-10H2,1-4H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.277 kcal/mol

Physical Properties
Molecular Weight: 387.464 g/mol	logS: -4.72586	SlogP: 2.40442	Reactive groups: 0

Topological Properties
Globularity: 0.0232401	Sterimol/B1: 3.61633	Sterimol/B2: 3.61974	Sterimol/B3: 3.82774
Sterimol/B4: 6.94758	Sterimol/L: 20.0982

Surface and Volume Properties
Accessible surface: 666.337	Positive charged surface: 458.034	Negative charged surface: 208.304	Volume: 355.625
Hydrophobic surface: 493.047	Hydrophilic surface: 173.29

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.